On 9/11/07, David van der Spoel <[EMAIL PROTECTED]> wrote: > Frankie Montenegro wrote:
> That sounds difficult because computing volume is difficult. We should > write a better program for this, but the problem lies in definition: > where does one water molecule stop and the next begin? > > > Thanks. I was hoping to use Voronoi volume for compressibility calculation. That should ensure that individual partial volumes add up to the complete volume. So, is any of the two (trjorder vs g_hbond) better? > This is because of Berendsen coupling. It should be better with > Nose-Hoover or without (using shifted vdw potential as well). I suspected Berendsen coupling might be the problem. Should I expect anything close to the measured value with Nose-Hoover, but keeping vdw the way it is? Regards, Frankie _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
